(1-oxo-1-propoxybut-2-en-2-yl) sulfite

C7H11O5S- — CID 56995240

IUPAC(1-oxo-1-propoxybut-2-en-2-yl) sulfite
SMILESCC=C(OS(=O)[O-])C(=O)OCCC
InChIInChI=1S/C7H12O5S/c1-3-5-11-7(8)6(4-2)12-13(9)10/h4H,3,5H2,1-2H3,(H,9,10)/p-1
InChIKeyCLSZZOGMGQPNLJ-UHFFFAOYSA-M
MW207.23 g/mol
LogP0.65
Rot. Bonds5

About (1-oxo-1-propoxybut-2-en-2-yl) sulfite

(1-oxo-1-propoxybut-2-en-2-yl) sulfite (PubChem CID 56995240) has the molecular formula C7H11O5S- and a molecular weight of 207.23 g/mol. Its IUPAC name is (1-oxo-1-propoxybut-2-en-2-yl) sulfite.

Molecular Properties

Compound Name(1-oxo-1-propoxybut-2-en-2-yl) sulfite
PubChem CID56995240
Molecular FormulaC7H11O5S-
Molecular Weight207.23 g/mol
Exact Mass207.03
IUPAC Name(1-oxo-1-propoxybut-2-en-2-yl) sulfite
SMILESCC=C(OS(=O)[O-])C(=O)OCCC
InChIInChI=1S/C7H12O5S/c1-3-5-11-7(8)6(4-2)12-13(9)10/h4H,3,5H2,1-2H3,(H,9,10)/p-1
InChIKeyCLSZZOGMGQPNLJ-UHFFFAOYSA-M
XLogP0.65
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

CID 11332755
CID 11332755
CID 16462971
CID 16462971
CID 54676712
CID 54676712
CID 6376033
CID 6376033
CID 54693037
CID 54693037
CID 5366068
CID 5366068
CID 134855205
CID 134855205
CID 5937960
CID 5937960
CID 12181618
CID 12181618
CID 21062959
CID 21062959
CID 44134875
CID 44134875
CID 54691416
CID 54691416

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-propoxybut-2-en-2-yl) sulfite?
The IUPAC name of (1-oxo-1-propoxybut-2-en-2-yl) sulfite (CID 56995240) is (1-oxo-1-propoxybut-2-en-2-yl) sulfite.
What is the SMILES notation for (1-oxo-1-propoxybut-2-en-2-yl) sulfite?
The canonical SMILES for (1-oxo-1-propoxybut-2-en-2-yl) sulfite is CC=C(OS(=O)[O-])C(=O)OCCC.
What is the InChIKey of (1-oxo-1-propoxybut-2-en-2-yl) sulfite?
The InChIKey is CLSZZOGMGQPNLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O5S/c1-3-5-11-7(8)6(4-2)12-13(9)10/h4H,3,5H2,1-2H3,(H,9,10)/p-1.
What are the key properties of (1-oxo-1-propoxybut-2-en-2-yl) sulfite?
(1-oxo-1-propoxybut-2-en-2-yl) sulfite has a molecular weight of 207.23 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-propoxybut-2-en-2-yl) sulfite is sourced from PubChem (CID 56995240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).